5-[[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid

C20H21N3O4 — CID 119226807

IUPAC5-[[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1cc(C)n(Cc2cccc(C(=O)NCc3cc(C(=O)O)c(C)o3)c2)n1
InChIInChI=1S/C20H21N3O4/c1-12-7-13(2)23(22-12)11-15-5-4-6-16(8-15)19(24)21-10-17-9-18(20(25)26)14(3)27-17/h4-9H,10-11H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyAHKYNOGIQBPOBL-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.08
Rot. Bonds6

About 5-[[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid

5-[[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119226807) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 5-[[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119226807
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name5-[[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1cc(C)n(Cc2cccc(C(=O)NCc3cc(C(=O)O)c(C)o3)c2)n1
InChIInChI=1S/C20H21N3O4/c1-12-7-13(2)23(22-12)11-15-5-4-6-16(8-15)19(24)21-10-17-9-18(20(25)26)14(3)27-17/h4-9H,10-11H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyAHKYNOGIQBPOBL-UHFFFAOYSA-N
XLogP3.08
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 19292552
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56517585
2-methyl-5-[[(2-methylpyridine-4-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 106752542
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(2S)-oxan-2-yl]methyl]benzamide
CID 95595180
5-[[(3,4-dichlorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61023110
5-[[(3-ethylsulfonylbenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 120523931
N'-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-2-hydroxybenzohydrazide
CID 51128117
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1-hydroxycyclopentyl)methyl]benzamide
CID 111331403
2-methyl-5-[[[3-(propylsulfonylamino)benzoyl]amino]methyl]furan-3-carboxylic acid
CID 119226985
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 51128124
5-[[[4-(hydroxymethyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024302
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(1,2-oxazol-3-yl)benzamide
CID 35324427

Frequently Asked Questions

What is the IUPAC name of 5-[[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid (CID 119226807) is 5-[[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid is Cc1cc(C)n(Cc2cccc(C(=O)NCc3cc(C(=O)O)c(C)o3)c2)n1.
What is the InChIKey of 5-[[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is AHKYNOGIQBPOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-12-7-13(2)23(22-12)11-15-5-4-6-16(8-15)19(24)21-10-17-9-18(20(25)26)14(3)27-17/h4-9H,10-11H2,1-3H3,(H,21,24)(H,25,26).
What are the key properties of 5-[[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 367.41 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119226807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).